data_27343 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, 15N Chemical Shift Assignments of GB1 Seq2 ; _BMRB_accession_number 27343 _BMRB_flat_file_name bmr27343.str _Entry_type original _Submission_date 2017-12-19 _Accession_date 2017-12-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tian Pengfei . . 2 Louis John M. . 3 Baber James L. . 4 Best Robert B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count residual_dipolar_couplings 1 assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 171 "13C chemical shifts" 160 "15N chemical shifts" 54 "residual dipolar couplings" 51 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-05-24 update BMRB 'update entry citation' 2018-03-08 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27344 'GA Seq5 monomer' 27345 'SH3 Seq3 monomer' stop_ _Original_release_date 2017-12-21 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Co-evolutionary fitness landscapes for sequence design ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29512300 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tian Pengfei . . 2 Louis John M. . 3 Baber James L. . 4 Aniana A. . . 5 Best Robert B. . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_volume 57 _Journal_issue 20 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5674 _Page_last 5678 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'GB1 Seq2 monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'GB1 Seq2 monomer' $GB1_Seq2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_GB1_Seq2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GB1_Seq2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; GSSHHHHHHSSGMTYKLVIK GKTLKGSTTVEASDAETAEK YFKNYANDNGVYGVWTYDSA TGTWTVTE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -11 GLY 2 -10 SER 3 -9 SER 4 -8 HIS 5 -7 HIS 6 -6 HIS 7 -5 HIS 8 -4 HIS 9 -3 HIS 10 -2 SER 11 -1 SER 12 0 GLY 13 1 MET 14 2 THR 15 3 TYR 16 4 LYS 17 5 LEU 18 6 VAL 19 7 ILE 20 8 LYS 21 9 GLY 22 10 LYS 23 11 THR 24 12 LEU 25 13 LYS 26 14 GLY 27 15 SER 28 16 THR 29 17 THR 30 18 VAL 31 19 GLU 32 20 ALA 33 21 SER 34 22 ASP 35 23 ALA 36 24 GLU 37 25 THR 38 26 ALA 39 27 GLU 40 28 LYS 41 29 TYR 42 30 PHE 43 31 LYS 44 32 ASN 45 33 TYR 46 34 ALA 47 35 ASN 48 36 ASP 49 37 ASN 50 38 GLY 51 39 VAL 52 40 TYR 53 41 GLY 54 42 VAL 55 43 TRP 56 44 THR 57 45 TYR 58 46 ASP 59 47 SER 60 48 ALA 61 49 THR 62 50 GLY 63 51 THR 64 52 TRP 65 53 THR 66 54 VAL 67 55 THR 68 56 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GB1_Seq2 . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $GB1_Seq2 'recombinant technology' . Escherichia coli . na stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GB1_Seq2 0.52 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GB1_Seq2 0.38 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'Pf1 phage' 13 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ccpnmr _Saveframe_category software _Name ccpnmr _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_IPAP_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC IPAP' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7 . pH pressure 1 . atm temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $ccpnmr stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HBHA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'GB1 Seq2 monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 0 12 GLY HA2 H 3.972 0.000 1 2 0 12 GLY C C 172.845 0.000 1 3 0 12 GLY CA C 45.896 0.000 1 4 1 13 MET H H 8.194 0.001 1 5 1 13 MET HA H 4.566 0.000 1 6 1 13 MET HB2 H 1.869 0.000 1 7 1 13 MET C C 173.975 0.000 1 8 1 13 MET CA C 54.984 0.042 1 9 1 13 MET CB C 34.637 0.006 1 10 1 13 MET N N 121.187 0.007 1 11 2 14 THR H H 8.034 0.000 1 12 2 14 THR HA H 4.808 0.001 1 13 2 14 THR HB H 3.932 0.000 1 14 2 14 THR C C 174.068 0.000 1 15 2 14 THR CA C 63.125 0.019 1 16 2 14 THR CB C 69.382 0.002 1 17 2 14 THR N N 116.782 0.003 1 18 3 15 TYR H H 9.410 0.001 1 19 3 15 TYR HA H 5.209 0.003 1 20 3 15 TYR HB2 H 2.919 0.000 1 21 3 15 TYR C C 174.974 0.000 1 22 3 15 TYR CA C 57.962 0.019 1 23 3 15 TYR CB C 42.247 0.001 1 24 3 15 TYR N N 127.710 0.006 1 25 4 16 LYS H H 9.030 0.001 1 26 4 16 LYS HA H 5.298 0.001 1 27 4 16 LYS HB2 H 1.848 0.000 2 28 4 16 LYS HB3 H 2.006 0.000 2 29 4 16 LYS C C 172.480 0.000 1 30 4 16 LYS CA C 55.820 0.014 1 31 4 16 LYS CB C 36.651 0.006 1 32 4 16 LYS N N 121.907 0.007 1 33 5 17 LEU H H 8.548 0.001 1 34 5 17 LEU HA H 5.089 0.000 1 35 5 17 LEU HB2 H 0.909 0.000 1 36 5 17 LEU C C 175.171 0.000 1 37 5 17 LEU CA C 52.720 0.031 1 38 5 17 LEU CB C 43.290 0.018 1 39 5 17 LEU N N 125.995 0.003 1 40 6 18 VAL H H 9.287 0.001 1 41 6 18 VAL HA H 4.151 0.001 1 42 6 18 VAL HB H 2.104 0.000 1 43 6 18 VAL C C 174.156 0.000 1 44 6 18 VAL CA C 62.170 0.036 1 45 6 18 VAL CB C 32.878 0.001 1 46 6 18 VAL N N 127.917 0.003 1 47 7 19 ILE H H 8.722 0.001 1 48 7 19 ILE HA H 4.152 0.001 1 49 7 19 ILE HB H 1.563 0.000 1 50 7 19 ILE C C 175.781 0.000 1 51 7 19 ILE CA C 60.836 0.029 1 52 7 19 ILE CB C 39.389 0.016 1 53 7 19 ILE N N 126.081 0.004 1 54 8 20 LYS H H 8.943 0.001 1 55 8 20 LYS HA H 4.714 0.002 1 56 8 20 LYS HB2 H 1.840 0.000 1 57 8 20 LYS C C 176.152 0.000 1 58 8 20 LYS CA C 54.635 0.036 1 59 8 20 LYS CB C 31.697 0.005 1 60 8 20 LYS N N 131.393 0.003 1 61 9 21 GLY H H 7.761 0.001 1 62 9 21 GLY HA2 H 4.070 0.001 2 63 9 21 GLY HA3 H 4.476 0.003 2 64 9 21 GLY C C 173.958 0.000 1 65 9 21 GLY CA C 44.768 0.001 1 66 9 21 GLY N N 110.899 0.006 1 67 10 22 LYS H H 9.320 0.003 1 68 10 22 LYS HA H 4.118 0.000 1 69 10 22 LYS HB2 H 1.845 0.000 1 70 10 22 LYS C C 178.579 0.000 1 71 10 22 LYS CA C 58.993 0.023 1 72 10 22 LYS CB C 32.696 0.053 1 73 10 22 LYS N N 121.256 0.017 1 74 11 23 THR H H 8.647 0.001 1 75 11 23 THR HA H 4.366 0.002 1 76 11 23 THR HB H 4.185 0.000 1 77 11 23 THR C C 173.847 0.000 1 78 11 23 THR CA C 62.222 0.043 1 79 11 23 THR CB C 69.932 0.011 1 80 11 23 THR N N 109.703 0.003 1 81 12 24 LEU H H 7.659 0.000 1 82 12 24 LEU HA H 4.411 0.001 1 83 12 24 LEU HB2 H 1.422 0.000 2 84 12 24 LEU HB3 H 1.574 0.000 2 85 12 24 LEU C C 173.972 0.000 1 86 12 24 LEU CA C 55.236 0.019 1 87 12 24 LEU CB C 43.296 0.012 1 88 12 24 LEU N N 125.346 0.004 1 89 13 25 LYS H H 8.067 0.001 1 90 13 25 LYS HA H 4.926 0.000 1 91 13 25 LYS HB2 H 1.890 0.000 2 92 13 25 LYS HB3 H 1.716 0.000 2 93 13 25 LYS C C 176.164 0.000 1 94 13 25 LYS CA C 54.599 0.000 1 95 13 25 LYS CB C 34.747 0.003 1 96 13 25 LYS N N 123.005 0.004 1 97 14 26 GLY H H 8.134 0.001 1 98 14 26 GLY HA2 H 4.207 0.006 1 99 14 26 GLY C C 171.572 0.000 1 100 14 26 GLY CA C 45.202 0.022 1 101 14 26 GLY N N 108.849 0.008 1 102 15 27 SER H H 8.335 0.001 1 103 15 27 SER HA H 5.526 0.000 1 104 15 27 SER HB2 H 3.875 0.000 1 105 15 27 SER C C 173.343 0.000 1 106 15 27 SER CA C 57.199 0.030 1 107 15 27 SER CB C 66.198 0.013 1 108 15 27 SER N N 113.629 0.005 1 109 16 28 THR H H 8.741 0.001 1 110 16 28 THR HA H 4.850 0.006 1 111 16 28 THR HB H 4.051 0.000 1 112 16 28 THR C C 172.038 0.000 1 113 16 28 THR CA C 61.104 0.010 1 114 16 28 THR CB C 70.007 0.009 1 115 16 28 THR N N 115.824 0.016 1 116 17 29 THR H H 8.226 0.001 1 117 17 29 THR HA H 5.886 0.004 1 118 17 29 THR HB H 4.393 0.000 1 119 17 29 THR C C 173.780 0.000 1 120 17 29 THR CA C 60.107 0.031 1 121 17 29 THR CB C 73.027 0.019 1 122 17 29 THR N N 112.690 0.005 1 123 18 30 VAL H H 9.046 0.001 1 124 18 30 VAL HA H 4.617 0.001 1 125 18 30 VAL HB H 1.592 0.000 1 126 18 30 VAL C C 172.163 0.000 1 127 18 30 VAL CA C 60.563 0.055 1 128 18 30 VAL CB C 35.545 0.014 1 129 18 30 VAL N N 119.673 0.010 1 130 19 31 GLU H H 8.026 0.001 1 131 19 31 GLU HA H 5.292 0.000 1 132 19 31 GLU HB2 H 1.881 0.000 1 133 19 31 GLU C C 175.719 0.000 1 134 19 31 GLU CA C 55.119 0.033 1 135 19 31 GLU CB C 30.384 0.006 1 136 19 31 GLU N N 126.881 0.008 1 137 20 32 ALA H H 8.873 0.001 1 138 20 32 ALA HA H 4.907 0.002 1 139 20 32 ALA HB H 1.273 0.000 1 140 20 32 ALA C C 177.059 0.000 1 141 20 32 ALA CA C 50.979 0.027 1 142 20 32 ALA CB C 23.264 0.002 1 143 20 32 ALA N N 125.410 0.007 1 144 21 33 SER H H 8.631 0.003 1 145 21 33 SER HA H 4.396 0.000 1 146 21 33 SER HB2 H 3.920 0.000 1 147 21 33 SER C C 173.834 0.000 1 148 21 33 SER CA C 60.282 0.000 1 149 21 33 SER CB C 63.918 0.000 1 150 21 33 SER N N 113.457 0.015 1 151 22 34 ASP H H 7.349 0.001 1 152 22 34 ASP HA H 4.828 0.002 1 153 22 34 ASP HB2 H 2.993 0.000 1 154 22 34 ASP C C 174.828 0.000 1 155 22 34 ASP CA C 53.325 0.019 1 156 22 34 ASP CB C 42.950 0.006 1 157 22 34 ASP N N 114.337 0.003 1 158 23 35 ALA H H 8.605 0.000 1 159 23 35 ALA HA H 3.490 0.000 1 160 23 35 ALA HB H 1.407 0.000 1 161 23 35 ALA C C 179.713 0.000 1 162 23 35 ALA CA C 54.918 0.023 1 163 23 35 ALA CB C 18.336 0.010 1 164 23 35 ALA N N 121.863 0.002 1 165 24 36 GLU H H 8.518 0.001 1 166 24 36 GLU HA H 4.005 0.004 1 167 24 36 GLU HB2 H 2.053 0.000 2 168 24 36 GLU HB3 H 1.908 0.000 2 169 24 36 GLU C C 179.119 0.000 1 170 24 36 GLU CA C 59.935 0.030 1 171 24 36 GLU CB C 28.958 0.001 1 172 24 36 GLU N N 119.916 0.003 1 173 25 37 THR H H 8.378 0.001 1 174 25 37 THR HA H 3.898 0.000 1 175 25 37 THR HB H 3.627 0.000 1 176 25 37 THR C C 176.813 0.000 1 177 25 37 THR CA C 66.813 0.000 1 178 25 37 THR CB C 67.773 0.071 1 179 25 37 THR N N 118.746 0.002 1 180 26 38 ALA H H 7.070 0.001 1 181 26 38 ALA HA H 3.231 0.003 1 182 26 38 ALA C C 176.717 0.000 1 183 26 38 ALA CA C 55.154 0.020 1 184 26 38 ALA CB C 17.726 0.001 1 185 26 38 ALA N N 123.770 0.007 1 186 27 39 GLU H H 7.979 0.002 1 187 27 39 GLU HB2 H 1.818 0.000 1 188 27 39 GLU C C 177.627 0.000 1 189 27 39 GLU CA C 59.850 0.024 1 190 27 39 GLU CB C 29.226 0.010 1 191 27 39 GLU N N 118.023 0.006 1 192 28 40 LYS H H 7.363 0.001 1 193 28 40 LYS HA H 3.593 0.001 1 194 28 40 LYS HB2 H 1.719 0.000 1 195 28 40 LYS C C 179.035 0.000 1 196 28 40 LYS CA C 59.628 0.057 1 197 28 40 LYS CB C 32.242 0.008 1 198 28 40 LYS N N 116.618 0.004 1 199 29 41 TYR H H 7.421 0.001 1 200 29 41 TYR HA H 4.057 0.001 1 201 29 41 TYR HB2 H 2.867 0.000 2 202 29 41 TYR HB3 H 2.704 0.000 2 203 29 41 TYR C C 178.842 0.000 1 204 29 41 TYR CA C 61.532 0.027 1 205 29 41 TYR CB C 37.456 0.003 1 206 29 41 TYR N N 119.849 0.009 1 207 30 42 PHE H H 8.710 0.001 1 208 30 42 PHE HA H 4.566 0.001 1 209 30 42 PHE HB2 H 2.910 0.000 2 210 30 42 PHE HB3 H 3.361 0.000 2 211 30 42 PHE C C 178.249 0.000 1 212 30 42 PHE CA C 57.489 0.009 1 213 30 42 PHE CB C 37.823 0.029 1 214 30 42 PHE N N 120.205 0.007 1 215 31 43 LYS H H 8.809 0.001 1 216 31 43 LYS HA H 3.991 0.001 1 217 31 43 LYS HB2 H 1.469 0.000 1 218 31 43 LYS C C 179.422 0.000 1 219 31 43 LYS CA C 59.790 0.025 1 220 31 43 LYS CB C 31.405 0.002 1 221 31 43 LYS N N 122.081 0.007 1 222 32 44 ASN H H 7.537 0.001 1 223 32 44 ASN HA H 4.386 0.001 1 224 32 44 ASN HB2 H 2.771 0.000 1 225 32 44 ASN C C 176.250 0.000 1 226 32 44 ASN CA C 56.652 0.040 1 227 32 44 ASN CB C 38.156 0.001 1 228 32 44 ASN N N 118.882 0.003 1 229 33 45 TYR H H 8.248 0.001 1 230 33 45 TYR HA H 4.000 0.000 1 231 33 45 TYR HB2 H 2.701 0.000 2 232 33 45 TYR HB3 H 3.170 0.000 2 233 33 45 TYR C C 178.731 0.000 1 234 33 45 TYR CA C 61.655 0.025 1 235 33 45 TYR CB C 38.625 0.072 1 236 33 45 TYR N N 122.113 0.002 1 237 34 46 ALA H H 9.098 0.001 1 238 34 46 ALA HA H 3.719 0.003 1 239 34 46 ALA HB H 1.780 0.000 1 240 34 46 ALA C C 179.238 0.000 1 241 34 46 ALA CA C 56.110 0.020 1 242 34 46 ALA CB C 17.946 0.001 1 243 34 46 ALA N N 122.823 0.010 1 244 35 47 ASN H H 8.127 0.001 1 245 35 47 ASN HA H 4.256 0.000 1 246 35 47 ASN HB2 H 2.958 0.000 1 247 35 47 ASN C C 178.975 0.000 1 248 35 47 ASN CA C 56.720 0.003 1 249 35 47 ASN CB C 38.497 0.001 1 250 35 47 ASN N N 117.563 0.002 1 251 36 48 ASP H H 8.479 0.000 1 252 36 48 ASP HA H 4.340 0.000 1 253 36 48 ASP HB2 H 2.618 0.000 2 254 36 48 ASP HB3 H 2.473 0.000 2 255 36 48 ASP C C 177.233 0.000 1 256 36 48 ASP CA C 56.919 0.012 1 257 36 48 ASP CB C 40.138 0.010 1 258 36 48 ASP N N 120.729 0.002 1 259 37 49 ASN H H 7.298 0.001 1 260 37 49 ASN HA H 4.575 0.002 1 261 37 49 ASN HB2 H 2.630 0.000 2 262 37 49 ASN HB3 H 2.049 0.000 2 263 37 49 ASN C C 174.034 0.000 1 264 37 49 ASN CA C 53.790 0.011 1 265 37 49 ASN CB C 40.047 0.013 1 266 37 49 ASN N N 115.076 0.002 1 267 38 50 GLY H H 7.728 0.001 1 268 38 50 GLY HA2 H 3.739 0.005 2 269 38 50 GLY HA3 H 3.872 0.009 2 270 38 50 GLY C C 173.574 0.000 1 271 38 50 GLY CA C 46.986 0.016 1 272 38 50 GLY N N 108.697 0.002 1 273 39 51 VAL H H 7.816 0.001 1 274 39 51 VAL HA H 3.959 0.001 1 275 39 51 VAL HB H 1.694 0.000 1 276 39 51 VAL C C 173.593 0.000 1 277 39 51 VAL CA C 61.838 0.027 1 278 39 51 VAL CB C 32.593 0.005 1 279 39 51 VAL N N 120.873 0.001 1 280 40 52 TYR H H 8.474 0.001 1 281 40 52 TYR HA H 4.858 0.001 1 282 40 52 TYR HB2 H 3.109 0.000 2 283 40 52 TYR HB3 H 2.833 0.000 2 284 40 52 TYR C C 174.760 0.000 1 285 40 52 TYR CA C 56.068 0.022 1 286 40 52 TYR CB C 39.845 0.010 1 287 40 52 TYR N N 127.656 0.003 1 288 41 53 GLY H H 7.887 0.000 1 289 41 53 GLY HA2 H 3.689 0.002 2 290 41 53 GLY HA3 H 4.267 0.001 2 291 41 53 GLY C C 171.922 0.000 1 292 41 53 GLY CA C 45.627 0.019 1 293 41 53 GLY N N 107.751 0.009 1 294 42 54 VAL H H 8.204 0.001 1 295 42 54 VAL HA H 4.420 0.000 1 296 42 54 VAL HB H 1.992 0.000 1 297 42 54 VAL C C 176.741 0.000 1 298 42 54 VAL CA C 62.092 0.031 1 299 42 54 VAL CB C 33.715 0.002 1 300 42 54 VAL N N 120.247 0.003 1 301 43 55 TRP H H 9.278 0.000 1 302 43 55 TRP HA H 5.380 0.003 1 303 43 55 TRP HB2 H 3.242 0.000 2 304 43 55 TRP HB3 H 3.335 0.000 2 305 43 55 TRP C C 176.985 0.000 1 306 43 55 TRP CA C 57.732 0.016 1 307 43 55 TRP CB C 30.201 0.014 1 308 43 55 TRP N N 130.804 0.002 1 309 44 56 THR H H 9.419 0.001 1 310 44 56 THR HA H 4.828 0.002 1 311 44 56 THR HB H 4.212 0.000 1 312 44 56 THR C C 172.353 0.000 1 313 44 56 THR CA C 60.656 0.041 1 314 44 56 THR CB C 72.011 0.008 1 315 44 56 THR N N 115.524 0.003 1 316 45 57 TYR H H 8.618 0.001 1 317 45 57 TYR HA H 4.878 0.006 1 318 45 57 TYR HB2 H 2.300 0.000 1 319 45 57 TYR C C 173.983 0.000 1 320 45 57 TYR CA C 55.903 0.003 1 321 45 57 TYR CB C 40.862 0.038 1 322 45 57 TYR N N 122.642 0.004 1 323 46 58 ASP H H 7.861 0.002 1 324 46 58 ASP HA H 4.632 0.002 1 325 46 58 ASP HB2 H 2.289 0.000 2 326 46 58 ASP HB3 H 2.633 0.000 2 327 46 58 ASP C C 175.160 0.000 1 328 46 58 ASP CA C 51.832 0.001 1 329 46 58 ASP CB C 42.312 0.013 1 330 46 58 ASP N N 128.168 0.008 1 331 47 59 SER H H 8.374 0.003 1 332 47 59 SER HA H 3.989 0.000 1 333 47 59 SER HB2 H 3.645 0.000 2 334 47 59 SER HB3 H 3.808 0.000 2 335 47 59 SER C C 176.431 0.000 1 336 47 59 SER CA C 60.225 0.024 1 337 47 59 SER CB C 62.833 0.058 1 338 47 59 SER N N 120.576 0.006 1 339 48 60 ALA H H 8.129 0.001 1 340 48 60 ALA HA H 4.158 0.003 1 341 48 60 ALA HB H 1.481 0.000 1 342 48 60 ALA C C 179.348 0.000 1 343 48 60 ALA CA C 54.705 0.032 1 344 48 60 ALA CB C 18.665 0.011 1 345 48 60 ALA N N 123.415 0.003 1 346 49 61 THR H H 6.882 0.001 1 347 49 61 THR HA H 4.455 0.000 1 348 49 61 THR C C 176.122 0.000 1 349 49 61 THR CA C 60.506 0.040 1 350 49 61 THR CB C 71.072 0.002 1 351 49 61 THR N N 102.249 0.000 1 352 50 62 GLY H H 7.682 0.001 1 353 50 62 GLY HA2 H 3.988 0.001 2 354 50 62 GLY HA3 H 4.228 0.000 2 355 50 62 GLY C C 173.626 0.000 1 356 50 62 GLY CA C 47.905 0.005 1 357 50 62 GLY N N 114.074 0.007 1 358 51 63 THR H H 7.014 0.001 1 359 51 63 THR HA H 5.530 0.000 1 360 51 63 THR CA C 61.632 0.000 1 361 51 63 THR CB C 71.586 0.000 1 362 51 63 THR N N 111.739 0.004 1 363 53 65 THR HA H 5.314 0.000 1 364 53 65 THR HB H 3.804 0.000 1 365 53 65 THR C C 172.995 0.000 1 366 53 65 THR CA C 61.450 0.000 1 367 53 65 THR CB C 70.824 0.000 1 368 54 66 VAL H H 8.332 0.001 1 369 54 66 VAL HA H 4.481 0.003 1 370 54 66 VAL C C 173.304 0.000 1 371 54 66 VAL CA C 58.258 0.028 1 372 54 66 VAL CB C 32.378 0.003 1 373 54 66 VAL N N 124.639 0.003 1 374 55 67 THR H H 8.379 0.001 1 375 55 67 THR HA H 4.700 0.000 1 376 55 67 THR HB H 3.854 0.000 1 377 55 67 THR C C 174.331 0.000 1 378 55 67 THR CA C 61.237 0.013 1 379 55 67 THR CB C 70.414 0.004 1 380 55 67 THR N N 123.470 0.004 1 381 56 68 GLU H H 7.978 0.001 1 382 56 68 GLU HA H 4.301 0.000 1 383 56 68 GLU CA C 58.622 0.000 1 384 56 68 GLU CB C 32.563 0.000 1 385 56 68 GLU N N 133.397 0.005 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_2 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Software_label _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value DNH 13 MET N 13 MET H 12.5 $ccpnmr ? ? . . DNH 14 THR N 14 THR H 1.2 $ccpnmr ? ? . . DNH 15 TYR N 15 TYR H -6.6 $ccpnmr ? ? . . DNH 16 LYS N 16 LYS H -16.3 $ccpnmr ? ? . . DNH 17 LEU N 17 LEU H -7.8 $ccpnmr ? ? . . DNH 18 VAL N 18 VAL H -0.1 $ccpnmr ? ? . . DNH 19 ILE N 19 ILE H 8.6 $ccpnmr ? ? . . DNH 20 LYS N 20 LYS H 22.0 $ccpnmr ? ? . . DNH 21 GLY N 21 GLY H 1.5 $ccpnmr ? ? . . DNH 23 THR N 23 THR H 23.4 $ccpnmr ? ? . . DNH 24 LEU N 24 LEU H 6.1 $ccpnmr ? ? . . DNH 25 LYS N 25 LYS H -6.8 $ccpnmr ? ? . . DNH 26 GLY N 26 GLY H -4.9 $ccpnmr ? ? . . DNH 27 SER N 27 SER H -4.2 $ccpnmr ? ? . . DNH 28 THR N 28 THR H -11.1 $ccpnmr ? ? . . DNH 29 THR N 29 THR H -13.8 $ccpnmr ? ? . . DNH 30 VAL N 30 VAL H -15.7 $ccpnmr ? ? . . DNH 31 GLU N 31 GLU H -15.3 $ccpnmr ? ? . . DNH 32 ALA N 32 ALA H 2.7 $ccpnmr ? ? . . DNH 34 ASP N 34 ASP H -21.4 $ccpnmr ? ? . . DNH 35 ALA N 35 ALA H -21.3 $ccpnmr ? ? . . DNH 36 GLU N 36 GLU H -16.5 $ccpnmr ? ? . . DNH 37 THR N 37 THR H -21.3 $ccpnmr ? ? . . DNH 38 ALA N 38 ALA H -24.1 $ccpnmr ? ? . . DNH 39 GLU N 39 GLU H -18.9 $ccpnmr ? ? . . DNH 40 LYS N 40 LYS H -18.2 $ccpnmr ? ? . . DNH 41 TYR N 41 TYR H -23.0 $ccpnmr ? ? . . DNH 42 PHE N 42 PHE H -22.8 $ccpnmr ? ? . . DNH 43 LYS N 43 LYS H -12.1 $ccpnmr ? ? . . DNH 44 ASN N 44 ASN H -20.1 $ccpnmr ? ? . . DNH 45 TYR N 45 TYR H -22.5 $ccpnmr ? ? . . DNH 46 ALA N 46 ALA H -17.2 $ccpnmr ? ? . . DNH 47 ASN N 47 ASN H -13.1 $ccpnmr ? ? . . DNH 48 ASP N 48 ASP H -21.5 $ccpnmr ? ? . . DNH 49 ASN N 49 ASN H -20.3 $ccpnmr ? ? . . DNH 50 GLY N 50 GLY H 22.6 $ccpnmr ? ? . . DNH 51 VAL N 51 VAL H -0.9 $ccpnmr ? ? . . DNH 52 TYR N 52 TYR H 10.3 $ccpnmr ? ? . . DNH 53 GLY N 53 GLY H 10.9 $ccpnmr ? ? . . DNH 54 VAL N 54 VAL H 29.2 $ccpnmr ? ? . . DNH 55 TRP N 55 TRP H 25.8 $ccpnmr ? ? . . DNH 56 THR N 56 THR H 0.1 $ccpnmr ? ? . . DNH 57 TYR N 57 TYR H -4.3 $ccpnmr ? ? . . DNH 58 ASP N 58 ASP H -15.9 $ccpnmr ? ? . . DNH 60 ALA N 60 ALA H -11.5 $ccpnmr ? ? . . DNH 61 THR N 61 THR H -9.2 $ccpnmr ? ? . . DNH 62 GLY N 62 GLY H -12.7 $ccpnmr ? ? . . DNH 63 THR N 63 THR H -14.7 $ccpnmr ? ? . . DNH 66 VAL N 66 VAL H 10.3 $ccpnmr ? ? . . DNH 67 THR N 67 THR H 15.0 $ccpnmr ? ? . . DNH 68 GLU N 68 GLU H 20.1 $ccpnmr ? ? . . stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Text_data_format . _Text_data . save_